ChemSpider 2D Image | 6-[4-(Dimethylamino)phenyl]-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione | C16H18N4O2

6-[4-(Dimethylamino)phenyl]-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID578798

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione, 6-[4-(dimethylamino)phenyl]-1,3-dimethyl- [ACD/Index Name]
6-[4-(Dimethylamino)phenyl]-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
6-[4-(Dimethylamino)phenyl]-1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [ACD/IUPAC Name]
6-[4-(Diméthylamino)phényl]-1,3-diméthyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
6-[4-(dimethylamino)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
861634-13-1 [RN]
AC1LDDET
AGN-PC-0JUMC6
AKOS022110907
CHEMBL1470577
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000082486 [DBID]
SMR000046339 [DBID]
ZINC04296003 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.6±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.0±30.4 °C
    Index of Refraction: 1.634
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.53
    ACD/KOC (pH 5.5): 353.58
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.60
    ACD/KOC (pH 7.4): 354.56
    Polar Surface Area: 49 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 238.9±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.95E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  488.8
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.999 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.433E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -14.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4003
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2093
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1296
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.93E-006 Pa (2.95E-008 mm Hg)
  Log Koa (Koawin est  ): 15.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6448 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  569.6
      Log Koc:  2.756 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.571 (BCF = 3.724)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.322E+012  hours   (1.801E+011 days)
    Half-Life from Model Lake : 4.715E+013  hours   (1.964E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1e-007        1.25         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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